ID: ALA1784989

Max Phase: Preclinical

Molecular Formula: C17H26O4

Molecular Weight: 294.39

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(O)c1c(O)cccc1CCCCCCCCCCO

Standard InChI:  InChI=1S/C17H26O4/c18-13-8-6-4-2-1-3-5-7-10-14-11-9-12-15(19)16(14)17(20)21/h9,11-12,18-19H,1-8,10,13H2,(H,20,21)

Standard InChI Key:  QANNKHWGISEJDQ-UHFFFAOYSA-N

Associated Targets(non-human)

Glyceraldehyde-3-phosphate dehydrogenase, glycosomal 75 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 294.39Molecular Weight (Monoisotopic): 294.1831AlogP: 3.75#Rotatable Bonds: 11
Polar Surface Area: 77.76Molecular Species: ACIDHBA: 3HBD: 3
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 2.64CX Basic pKa: CX LogP: 5.06CX LogD: 1.55
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.54Np Likeness Score: 0.74

References

1. Pereira JM, Severino RP, Vieira PC, Fernandes JB, da Silva MF, Zottis A, Andricopulo AD, Oliva G, Corrêa AG..  (2008)  Anacardic acid derivatives as inhibitors of glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma cruzi.,  16  (19): [PMID:18789702] [10.1016/j.bmc.2008.08.057]

Source